Mass Spectrometry Composition Estimation via Partial Ion Segmentation
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Solution Overview
Problem
In mass spectroscopy systems, determining a suitable composition estimating condition for molecular ions is challenging due to the need for extensive user expertise and the excessive workload associated with specifying composition search ranges, which can be either too broad or too narrow, leading to difficulties in identifying the true composition.
Innovation Solution
A composition estimating apparatus and method that includes a partial composition estimating unit, a modification unit, and an overall composition estimating unit, which modify the initial composition estimating condition based on partial compositions estimated from focused portions of molecular ions, allowing for the optimization of the composition search range by narrowing or broadening it, and enhancing the accuracy and reliability of the estimation.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Reliability
If a broad composition search range is specified, then the possibility of finding the true composition increases, but the number of estimated compositions increases making it difficult to identify the true composition
Solution Approach 1:
The patent segments the composition estimation process into two stages: first estimating compositions of focused portions (fragments or neutral losses) separately, then using these partial compositions to modify and narrow the search range for the overall molecular ion composition. This segmentation reduces the complexity of the search space while maintaining reliability.
Solution Approach 2:
The patent performs preliminary estimation of partial compositions (of focused portions) before estimating the overall molecular ion composition. These preliminary results are used to modify the composition search range, making the subsequent overall estimation more efficient and accurate with reduced user workload.
2Ease of operation
If a narrow composition search range is specified, then the user workload decreases, but the possibility that the true composition cannot be estimated increases
Solution Approach 1:
The system performs preliminary estimation of partial compositions to inform the search range modification, ensuring the range is narrow enough to reduce workload but broad enough to include the true composition. This preliminary action guides the subsequent overall composition estimation.
Solution Approach 2:
The patent uses feedback from the partial composition estimation results to dynamically modify the composition search range. The estimated partial compositions provide information that adjusts the search parameters, creating a feedback loop that optimizes the balance between search range width and user workload.
3Reliability
If manual determination of composition estimating condition is performed, then the suitability of the condition improves, but the time and expertise required increase significantly
Solution Approach 1:
The patent implements self-service by automatically determining the composition estimating conditions through the partial composition estimation process. The system uses the estimated partial compositions to automatically modify the search range, eliminating the need for manual user intervention in condition specification while maintaining high suitability.
Solution Approach 2:
The system performs preliminary automatic estimation of partial compositions to generate information that automatically modifies the composition search range, replacing manual condition determination. This preliminary automated action reduces both time loss and the need for user expertise.
4Productivity
If composition estimation is performed for multiple mass spectra, then the productivity of the system increases, but the cumulative user workload increases enormously
Solution Approach 1:
The patent creates a universal automated process that can be applied to multiple mass spectra. The partial composition estimation and search range modification methodology works consistently across different spectra, allowing the system to process multiple compounds without requiring separate manual condition specifications for each, thereby maintaining productivity while reducing cumulative workload.
Solution Approach 2:
The system performs self-service for multiple spectra by automatically determining composition estimating conditions for each spectrum based on its own partial composition estimation results. This eliminates the need for user intervention in each case, allowing high productivity without proportionally increasing user workload.
Data Source
AI summary
A composition of a focused portion corresponding to a portion of a molecular ion is estimated as a partial composition based on a mass of the focused portion. An initial composition search range is modified based on the partial composition. A composition of the molecular ion is estimated as an overall composition based on a mass of the molecular ion under a modified composition search range. A way of modifying the composition search range may include a method for modifying a lower limit to a range of the number of atoms and a method for adding a new range of the number of atoms associated with a new chemical element.